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The seventh blind test of crystal structure prediction: structure generation methods Научная публикация

Журнал Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ISSN: 2052-5206
Вых. Данные Год: 2024, Том: 80, Номер: 6, Страницы: 517-547 Страниц : 31 DOI: 10.1107/s2052520624007492
Авторы Hunnisett Lily M 1 , Nyman Jonas 1 , Francia Nicholas 1 , Abraham Nathan S 2 , Adjiman Claire S 3 , Aitipamula Srinivasulu 4 , Alkhidir Tamador 5 , Almehairbi Mubarak 5 , Anelli Andrea 6 , Anstine Dylan M 7 , Anthony John E 8 , Arnold Joseph E 9 , Bahrami Faezeh 10 , Bellucci Michael A 11 , Bhardwaj Rajni M 2 , Bier Imanuel 12 , Bis Joanna A 13 , Boese Daniel A 14 , Bowskill David H 3 , Bramley James 9 , Brandenburg Jan Gerit 15 , Braun Doris E 16 , Butler Patrick W V 9 , Cadden Joseph 4 , Carino Stephen 13 , Chan Eric J 17 , Chang Chao 18 , Cheng Bingqing 19 , Clarke Sarah M 20 , Coles Simon J 9 , Cooper Richard I 21 , Couch Ricky 13 , Cuadrado Ramon 9 , Darden Tom 22 , Day Graeme M 9 , Dietrich Hanno 23 , Ding Yiming 24 , DiPasquale Antonio 25 , Dhokale Bhausaheb 26 , Eijck Bouke P van 27 , Elsegood Mark R J 28 , Firaha Dzmitry 23 , Fu Wenbo 18 , Fukuzawa Kaori 29 , Glover Joseph 9 , Goto Hitoshi 30 , Greenwell Chandler 11 , Guo Rui 24 , Harter Jürgen 1 , Helfferich Julian 23 , Hofmann Detlef W M 31 , Hoja Johannes 14 , Hone John 32 , Hong Richard 2 , Hutchison Geoffrey 33 , Ikabata Yasuhiro 30 , Isayev Olexandr 7 , Ishaque Ommair 34 , Jain Varsha 22 , Jin Yingdi 18 , Jing Aling 34 , Johnson Erin R 20 , Jones Ian 32 , Jose Jovan K V 35 , Kabova Elena A 36 , Keates Adam 32 , Kelly Paul F 28 , Khakimov Dmitry 37 , Konstantinopoulos Stefanos 3 , Kuleshova Liudmila N 38 , Li He 18 , Lin Xiaolu 18 , List Alexander 14 , Liu Congcong 18 , Liu Yifei Michelle 23 , Liu Zenghui 18 , Liu Zhi Pan 39 , Lubach Joseph W 25 , Marom Noa 12 , Maryewski Alexander A 40 , Matsui Hiroyuki 41 , Mattei Alessandra 2 , Mayo Alex R 20 , Melkumov John W 34 , Mohamed Sharmarke 5 , Momenzadeh Abardeh Zahrasadat 40 , Muddana Hari S 22 , Nakayama Naofumi 42 , Nayal Kamal Singh 7 , Neumann Marcus A 23 , Nikhar Rahul 34 , Obata Shigeaki 30 , O'Connor Dana 12 , Oganov Artem R 40 , Okuwaki Koji 43 , Otero-de-la-Roza Alberto 44 , Pantelides Constantinos C 3 , Parkin Sean 8 , Pickard Chris J 45 , Pivina T 37 , Pilia Luca 46
Организации
1 The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
2 AbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA.
3 Department of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK.
4 Institute of Sustainability for Chemicals, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), 1 Pesek Road, Jurong Island, Singapore 627833, Republic of Singapore.
5 Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.
6 Roche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd, Grenzacherstrasse 124, 4070 Basel, Switzerland.
7 Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.
8 Department of Chemistry, University of Kentucky, Lexington, KY 40506, USA.
9 School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
10 Department of Chemistry, Faculty of Science, Science Boulevard, Ferdowsi University of Mashhad, Mashhad, Iran.
11 XtalPi Inc., 245 Main Street, Cambridge, MA 02142, USA.
12 Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.
13 Catalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA.
14 University of Graz, Department of Chemistry, Heinrichstrasse 28, Graz, Austria.
15 Group Science and Technology Office, Merck KGaA, Frankfurter Str. 250, 64293 Darmstadt, Germany.
16 University of Innsbruck, Institute of Pharmacy, Innrain 52c, A-6020 Innsbruck, Austria.
17 Department of Chemistry, New York University, New York, NY 10003, USA.
18 XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
19 Institute of Science and Technology Austria, Klosterneuburg 3400, Austria.
20 Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.
21 Department of Chemistry, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK.
22 OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA.
23 Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
24 Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
25 Genentech, Inc., 1 DNA Way, South San Francisco, CA 94080, USA.
26 Department of Chemistry, University of Wyoming, Laramie, Wyoming 82071, USA.
27 University of Utrecht (Retired), Department of Crystal and Structural Chemistry, Padualaan 8, 3584 CH Utrecht, The Netherlands.
28 Chemistry Department, Loughborough University, Loughborough LE11 3TU, UK.
29 Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 656-0871, Japan.
30 Information and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan.
31 CRS4, Loc. Piscina Mana 1, 09050 Pula, Italy.
32 Syngenta Ltd, Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK.
33 Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, PA 15260, USA.
34 Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.
35 School of Chemistry, University of Hyderabad, Professor C.R. Rao Road, Gachibowli, Hyderabad, 500046 Telangana, India.
36 School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK.
37 N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 47, Moscow 119991, Russia.
38 FlexCryst, Schleifweg 23, 91080 Uttenreuth, Germany.
39 Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.
40 Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia.
41 Graduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510, Yamagata, Japan.
42 CONFLEX Corporation, Shinagawa Center building 6F, 3-23-17 Takanawa, Minato-ku, Tokyo 108-0074, Japan.
43 School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan.
44 Department of Analytical and Physical Chemistry, Faculty of Chemistry, University of Oviedo, Julián Clavería 8, 33006 Oviedo, Spain.
45 Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, UK.
46 Department of Mechanical, Chemical and Materials Engineering, University of Cagliari, Via Marengo 2, 09123 Cagliari, Italy.

Реферат: A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.
Библиографическая ссылка: Hunnisett L.M. , Nyman J. , Francia N. , Abraham N.S. , Adjiman C.S. , Aitipamula S. , Alkhidir T. , Almehairbi M. , Anelli A. , Anstine D.M. , Anthony J.E. , Arnold J.E. , Bahrami F. , Bellucci M.A. , Bhardwaj R.M. , Bier I. , Bis J.A. , Boese D.A. , Bowskill D.H. , Bramley J. , Brandenburg J.G. , Braun D.E. , Butler P.W.V. , Cadden J. , Carino S. , Chan E.J. , Chang C. , Cheng B. , Clarke S.M. , Coles S.J. , Cooper R.I. , Couch R. , Cuadrado R. , Darden T. , Day G.M. , Dietrich H. , Ding Y. , DiPasquale A. , Dhokale B. , Eijck B.P.v. , Elsegood M.R.J. , Firaha D. , Fu W. , Fukuzawa K. , Glover J. , Goto H. , Greenwell C. , Guo R. , Harter J. , Helfferich J. , Hofmann D.W.M. , Hoja J. , Hone J. , Hong R. , Hutchison G. , Ikabata Y. , Isayev O. , Ishaque O. , Jain V. , Jin Y. , Jing A. , Johnson E.R. , Jones I. , Jose J.K.V. , Kabova E.A. , Keates A. , Kelly P.F. , Khakimov D. , Konstantinopoulos S. , Kuleshova L.N. , Li H. , Lin X. , List A. , Liu C. , Liu Y.M. , Liu Z. , Liu Z.P. , Lubach J.W. , Marom N. , Maryewski A.A. , Matsui H. , Mattei A. , Mayo A.R. , Melkumov J.W. , Mohamed S. , Momenzadeh Abardeh Z. , Muddana H.S. , Nakayama N. , Nayal K.S. , Neumann M.A. , Nikhar R. , Obata S. , O'Connor D. , Oganov A.R. , Okuwaki K. , Otero-de-la-Roza A. , Pantelides C.C. , Parkin S. , Pickard C.J. , Pivina T. , Pilia L.
The seventh blind test of crystal structure prediction: structure generation methods
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2024. V.80. N6. P.517-547. DOI: 10.1107/s2052520624007492 WOS Scopus OpenAlex
Идентификаторы БД:
Web of science: WOS:001388840500003
Scopus: 2-s2.0-105001103581
OpenAlex: W4403445782
Цитирование в БД:
БД Цитирований
OpenAlex 65
Web of science 51
Scopus 57
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